ChemSpider 2D Image | (1S,3R,6Z)-(9,14,19,19,19-~2~H_5_)-9,10-Secocholesta-5(10),6,8-triene-1,3,25-triol | C27H39D5O3

(1S,3R,6Z)-(9,14,19,19,19-2H5)-9,10-Secocholesta-5(10),6,8-triene-1,3,25-triol

  • Molecular FormulaC27H39D5O3
  • Average mass421.667 Da
  • Monoisotopic mass421.360443 Da
  • ChemSpider ID7826286

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3R,6Z)-(9,14,19,19,19-2H5)-9,10-Secocholesta-5(10),6,8-trien-1,3,25-triol [German] [ACD/IUPAC Name]
(1S,3R,6Z)-(9,14,19,19,19-2H5)-9,10-Secocholesta-5(10),6,8-triene-1,3,25-triol [ACD/IUPAC Name]
(1S,3R,6Z)-(9,14,19,19,19-2H5)-9,10-Sécocholesta-5(10),6,8-triène-1,3,25-triol [French] [ACD/IUPAC Name]
4-Cyclohexene-1,3-diol, 5-[(Z)-2-[(1R,3aR,7aR)-2,3,3a,6,7,7a-hexahydro-3a-d-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-1H-inden-4-yl-5-d]ethenyl]-4-(methyl-d3)-, (1R,3S)- [ACD/Index Name]
(6Z)-(1S,3R)-9,14,19,19,19-pentadeuterio-9,10-seco-5(10),6,8-cholestatriene-1,3,25-triol
9,14,19,19,19-pentadeuterio-1α,25-dihydroxyprevitamin D3 / 9,14,19,19,19-pentadeuterio-1α,25-dihydroxyprecholecalciferol

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMST03020097 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 564.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.4±6.0 kJ/mol
Flash Point: 238.2±24.7 °C
Index of Refraction: 1.606
Molar Refractivity: 128.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12533.27
ACD/KOC (pH 5.5): 29852.67
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12533.27
ACD/KOC (pH 7.4): 29852.67
Polar Surface Area: 61 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 372.2±3.0 cm3

Click to predict properties on the Chemicalize site


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